CID 487043

N-[3-(4-fluorophenyl)sulfonyl-5-nitro-2-thienyl]acetamide

Structural Information

Molecular Formula
C12H9FN2O5S2
SMILES
CC(=O)NC1=C(C=C(S1)[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C12H9FN2O5S2/c1-7(16)14-12-10(6-11(21-12)15(17)18)22(19,20)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,16)
InChIKey
RZFDVEUQLWLDDL-UHFFFAOYSA-N
Compound name
N-[3-(4-fluorophenyl)sulfonyl-5-nitrothiophen-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.99368 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.00096 171.5
[M+Na]+ 366.98290 178.4
[M-H]- 342.98640 177.1
[M+NH4]+ 362.02750 185.5
[M+K]+ 382.95684 169.2
[M+H-H2O]+ 326.99094 168.4
[M+HCOO]- 388.99188 185.5
[M+CH3COO]- 403.00753 200.2
[M+Na-2H]- 364.96835 174.6
[M]+ 343.99313 171.5
[M]- 343.99423 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.